56634410 -OEChem-03292406213D 62 64 0 0 0 0 0 0 0999 V2000 -5.2338 -2.9292 1.9581 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4707 2.9054 1.1266 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3371 -2.6755 0.1503 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4314 1.5456 -0.7049 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6012 -1.2098 -0.4780 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2864 -0.0829 0.2281 N 0 3 0 0 0 0 0 0 0 0 0 0 -5.0366 -0.3218 -0.9215 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8072 1.0034 1.1875 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9791 -0.8518 0.0686 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0543 1.4226 0.2729 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1906 -0.1994 -2.1105 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0596 0.7141 -1.0805 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1485 -0.5854 1.3698 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0016 -0.4524 1.1697 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0436 1.7677 1.3633 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2061 -0.0084 -3.2277 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4324 0.5979 -2.5517 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5304 -2.0245 1.1849 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5927 1.6793 1.1084 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6390 0.8739 0.9903 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6801 1.3962 0.3299 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9691 0.7137 0.1192 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1073 1.4555 -0.1966 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0509 -0.6739 0.2346 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2708 -1.3199 0.0342 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3274 0.8096 -0.3970 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4090 -0.5781 -0.2817 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1275 -3.3579 0.4758 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2228 2.0140 0.3855 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9003 -1.6278 -1.8080 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4393 -0.5796 -0.8418 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1776 -1.9292 0.0748 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9616 1.9336 0.6188 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6762 1.8292 -0.6685 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6495 -1.1260 -2.3417 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4931 0.6425 -2.1669 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8104 1.7756 -1.0082 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9456 0.5325 -0.4627 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0504 0.0277 1.4683 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5765 -0.4865 2.2969 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0658 -0.9866 0.9998 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3597 -0.7521 2.1604 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4335 1.5353 2.3611 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8422 2.8440 1.3466 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4731 -0.9680 -3.6867 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8190 0.6433 -4.0178 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6942 1.5673 -2.9895 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2932 -0.0687 -2.6829 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1660 -2.2511 0.3118 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6828 -0.0820 1.4927 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6080 2.3821 -0.1243 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0548 2.5382 -0.2887 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1460 -1.2268 0.4525 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3674 -4.4248 0.5347 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3757 -3.2471 -0.3131 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7493 -3.0652 1.4614 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0680 2.5758 -0.0213 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6100 1.1734 0.9699 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6361 2.6793 1.0268 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8795 -2.1141 -1.8019 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9420 -0.7666 -2.4823 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1551 -2.3467 -2.1630 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 2 0 0 0 0 2 19 2 0 0 0 0 3 25 1 0 0 0 0 3 28 1 0 0 0 0 4 26 1 0 0 0 0 4 29 1 0 0 0 0 5 27 1 0 0 0 0 5 30 1 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 6 13 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 8 14 1 0 0 0 0 8 15 1 0 0 0 0 8 19 1 0 0 0 0 9 14 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 15 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 16 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 17 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 18 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 16 17 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 17 47 1 0 0 0 0 17 48 1 0 0 0 0 18 49 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 3 0 0 0 20 50 1 0 0 0 0 21 22 1 0 0 0 0 21 51 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 23 26 1 0 0 0 0 23 52 1 0 0 0 0 24 25 2 0 0 0 0 24 53 1 0 0 0 0 25 27 1 0 0 0 0 26 27 2 0 0 0 0 28 54 1 0 0 0 0 28 55 1 0 0 0 0 28 56 1 0 0 0 0 29 57 1 0 0 0 0 29 58 1 0 0 0 0 29 59 1 0 0 0 0 30 60 1 0 0 0 0 30 61 1 0 0 0 0 30 62 1 0 0 0 0 M CHG 1 6 1 M END > 56634410 > 1 > 3 26 21 16 22 28 9 18 23 20 7 17 14 19 4 6 13 1 15 27 8 25 11 29 5 10 2 12 24 > 33 1 -0.57 10 0.5 11 0.27 12 0.27 13 0.56 14 0.3 15 0.3 18 0.45 19 0.62 2 -0.57 20 -0.14 21 -0.18 22 0.03 23 -0.15 24 -0.15 25 0.08 26 0.08 27 0.08 28 0.28 29 0.28 3 -0.36 30 0.28 4 -0.36 49 0.06 5 -0.36 50 0.15 51 0.15 52 0.15 53 0.15 6 -0.75 7 -0.3 8 -0.66 9 0.5 > 11.2 > 8 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 5 7 11 12 16 17 rings 6 22 23 24 25 26 27 rings 6 6 8 9 10 14 15 rings > 30 > 0 > 0 > 0 > 1 > 0 > 1 > 2 > 03602C2A00000003 > 148.679 > 40.609 > 10319926 262 13254801256643508137 10447042 23 18342173358746327764 105312 117 16298103185932804971 10554248 39 13551464883049331000 10622 236 17981314600082892522 10835480 77 18261107491290205460 11069576 57 18269549451817263366 11135926 11 18410576193160520730 11475781 23 17313094233895563068 12342043 65 17973453380313076627 13782708 43 16917350303739264540 14068700 675 16988836190401571617 14840074 17 17704070694381082783 14931854 50 18336268934039860166 15064986 266 18340497690004006593 15183329 4 18114458968288837945 15188451 53 15339108057597002149 15250474 111 18272082747718290538 15274700 147 15369838608661392940 15537594 2 17989210368847907206 17857418 61 17775278357293338605 19958102 18 18187362078125694254 20028762 73 17203323391198914342 20281389 69 8358258124957209904 21033650 10 16732701628021859273 21774942 28 16370994166946184196 22393880 68 17821721758768400617 23522609 53 16987181472383003328 23559900 14 18339357577728706497 3004659 81 18334859398824173816 314194 84 18060419122723905472 3882209 13 17249744587192934842 4015057 19 18339083794954169929 4073 2 18335431165849608016 4098825 35 18186522103388537065 44249763 50 17168412844396331079 44880568 143 17530684320424934860 46194498 28 17605279677631011413 504579 68 18339931420298977916 6431902 208 18341897389595904867 > 573.1 21.13 2.81 2.08 12.09 1.3 1.52 3.61 8.92 2.4 -1.27 -4.91 0.35 1.76 > 1196.819 > 326.8 > 2 5 10 $$$$